NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4604 8.1933 115.4111 57.8042 64.6053 174.2747 2 E 3.7753 8.9174 124.7526 58.5129 29.2204 177.6132 3 L 3.9062 8.7348 121.3437 58.5625 42.5683 178.3202 4 D 4.4259 7.7736 117.3633 57.3041 40.6633 178.8490 5 A 3.9659 7.8197 120.6595 55.1781 18.2839 179.6602 6 K 3.9236 7.8218 115.7253 59.3948 32.2969 179.1310 7 L 4.0761 8.4137 120.9604 58.3429 42.0955 178.8202 8 N 4.9264 8.5629 118.0738 55.7194 38.2319 177.3152 9 K 4.1254 7.8106 118.1672 58.2132 32.1967 178.1196 10 L 4.5004 7.8060 118.0121 54.1456 42.3239 177.1429 11 G 4.0089 8.0794 107.1139 44.9366 0.0000 173.8585 12 V 4.2007 7.5473 120.0083 61.3847 32.8766 174.2044 13 D 5.0705 8.2379 124.3641 51.9308 42.2243 175.1885 14 R 4.4487 8.3243 118.6125 56.1956 30.9281 176.2444 15 I 4.1236 7.7985 118.7487 61.2611 38.6976 175.5806 16 A 5.0032 8.4757 128.0023 51.3189 20.4262 174.9006 17 I 4.5549 9.1418 122.1351 60.1420 40.6782 174.5917 18 S 5.2841 8.4671 119.8793 55.9986 63.6253 172.4589 19 P 4.4901 0.0000 0.0000 64.6131 31.7032 176.1759 20 Y 4.6983 7.5320 116.9003 57.2572 38.7275 174.8411 21 K 4.0605 8.3579 123.1446 57.0614 33.2059 176.1825 22 Q 3.8763 8.8725 132.5472 57.0206 28.5975 173.9140 23 W 4.6995 7.6849 115.8770 56.7184 29.7950 176.1333 24 T 4.4381 8.4577 112.1511 60.9970 69.6736 173.4628 25 R 4.6310 8.1743 120.4270 54.4395 34.1460 174.8911 26 G 4.1438 8.6790 107.3083 43.6922 0.0000 172.8276 27 Y 4.3573 8.3113 121.2504 59.2418 39.1532 176.6188 28 M 2.9058 8.1803 123.9193 55.2986 29.5555 176.7596 29 E 4.1439 7.6883 119.6373 54.9652 30.2980 174.5833 30 P 4.3433 0.0000 0.0000 64.0583 31.8932 176.6470 31 G 4.0473 8.9108 109.8707 45.2552 0.0000 173.5469 32 N 4.6080 7.4081 116.2710 53.0611 39.4034 174.3388 33 I 4.2874 8.1817 121.9564 60.5046 38.8874 175.7955 34 G 4.2908 8.8429 111.3388 44.8526 0.0000 172.3654 35 N 5.1751 8.7844 114.9665 52.7140 38.8375 174.2089 36 G 4.1917 8.3009 105.7787 45.4282 0.0000 171.9177 37 Y 5.1142 7.6702 115.7382 55.5980 40.9873 174.6396 38 V 4.4729 8.4902 119.5343 61.3584 34.3084 174.4823 39 T 4.6902 8.4039 119.6160 60.4424 70.5143 171.9906 40 G 4.1678 8.1576 111.8808 44.5046 0.0000 171.7220 41 L 4.6362 8.3381 118.5606 52.5451 43.6750 176.3256 42 K 4.5227 8.6339 124.2310 54.4812 34.4359 175.4221 43 V 4.5097 8.2778 118.9076 59.6507 34.6619 174.7818 44 D 4.7080 8.3825 122.3404 53.0567 44.8026 174.5383 45 A 4.6947 8.4813 124.7392 50.4050 21.8016 175.5629 46 G 4.3190 8.4300 110.2601 43.9953 0.0000 171.6560 47 V 4.6299 7.9541 117.5590 59.8447 34.7991 174.3418 48 R 4.4664 8.1024 114.4239 57.1320 32.7124 176.9873 *64 R 4.2083 8.7655 115.0251 55.1265 32.4197 177.5998 65 A 3.9925 9.0729 126.0594 56.0392 19.6359 180.8490 66 E 3.9850 8.3431 114.8962 59.2523 29.5611 178.6841 67 T 4.7022 7.6529 106.3280 61.4764 69.6130 175.0600 68 K 4.3602 8.1695 123.0048 57.2258 34.2220 176.9245 69 N 3.8967 8.6682 119.9018 54.1598 37.8353 177.6625 70 A 3.9933 8.9364 133.2280 53.0520 18.0863 177.5916 71 Y 4.4106 8.6652 125.4040 58.1819 38.8095 175.3316 72 I 3.9331 7.7491 120.9014 58.1503 37.2427 177.6328 73 G 3.3604 7.7984 116.9852 46.2040 0.0000 174.2605 74 Q 4.4048 8.5760 119.2641 54.1119 27.5069 174.4340 75 I 4.4529 7.5455 121.3519 59.0858 40.4411 174.8716 76 N 4.8262 8.5351 120.4063 51.7770 39.8027 174.4878 77 M 4.7155 8.4226 120.6454 53.4326 33.8186 175.1836 78 T 4.6421 8.0711 109.2068 60.1325 71.7675 173.2155 79 T 4.3755 8.3879 119.8275 62.1168 69.9863 174.0319 80 A 4.8004 8.3458 128.8170 50.4773 21.2931 176.6364 81 S 4.1660 8.2813 114.8885 58.6580 63.0791 173.9333 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 S 8.19 4.46 0.00 4.01 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 E 8.92 3.78 0.00 2.07 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.36 0.00 3 L 8.73 3.91 0.00 1.73 1.66 0.90 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 4 D 7.77 4.43 0.00 2.90 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 A 7.82 3.97 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 K 7.82 3.92 0.00 1.91 1.88 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.62 7.81 7 L 8.41 4.08 0.00 2.00 1.69 0.89 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.56 4.93 0.00 2.93 2.84 0.00 0.00 6.57 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 K 7.81 4.13 0.00 1.86 1.87 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.70 7.81 10 L 7.81 4.50 0.00 1.73 1.69 0.91 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 11 G 8.08 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 V 7.55 4.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.91 0.00 0.00 13 D 8.24 5.07 0.00 2.72 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 R 8.32 4.45 0.00 1.74 1.86 0.00 3.30 0.00 0.00 3.16 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.52 0.00 15 I 7.80 4.12 1.97 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.91 0.91 0.00 0.00 16 A 8.48 5.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 I 9.14 4.55 2.01 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.86 0.92 0.00 0.00 18 S 8.47 5.28 0.00 3.81 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.49 0.00 2.38 2.21 0.00 3.62 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 2.15 0.00 20 Y 7.53 4.70 0.00 3.31 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 K 8.36 4.06 0.00 1.61 1.43 0.00 1.74 0.00 0.00 1.36 0.00 0.00 2.81 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.29 1.33 7.81 22 Q 8.87 3.88 0.00 1.94 1.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.74 0.00 0.00 0.00 0.00 0.00 2.21 2.31 0.00 23 W 7.68 4.70 0.00 3.76 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 T 8.46 4.44 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 25 R 8.17 4.63 0.00 1.74 1.89 0.00 2.21 0.00 0.00 3.03 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 1.12 0.00 26 G 8.68 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 Y 8.31 4.36 0.00 2.90 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 M 8.18 2.91 0.00 1.98 1.94 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 1.96 0.00 29 E 7.69 4.14 0.00 2.09 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.34 0.00 30 P 0.00 4.34 0.00 2.17 2.04 0.00 3.70 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 31 G 8.91 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 N 7.41 4.61 0.00 2.73 2.76 0.00 0.00 6.83 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 I 8.18 4.29 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.68 0.92 0.00 0.00 34 G 8.84 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 N 8.78 5.18 0.00 2.90 2.84 0.00 0.00 6.66 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 G 8.30 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 Y 7.67 5.11 0.00 2.59 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 V 8.49 4.47 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.00 0.00 0.95 0.00 0.00 39 T 8.40 4.69 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 40 G 8.16 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 L 8.34 4.64 0.00 1.58 1.57 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 42 K 8.63 4.52 0.00 1.65 1.64 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.95 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.30 1.42 7.81 43 V 8.28 4.51 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.93 0.00 0.00 44 D 8.38 4.71 0.00 2.62 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 A 8.48 4.69 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 G 8.43 4.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.95 4.63 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.93 0.00 0.00 48 R 8.10 4.47 0.00 1.87 1.78 0.00 3.07 0.00 0.00 3.23 7.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.64 0.00 *64 R 8.77 4.21 0.00 1.90 1.81 0.00 3.32 0.00 0.00 3.35 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.59 0.00 65 A 9.07 3.99 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 E 8.34 3.99 0.00 1.97 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 2.23 0.00 67 T 7.65 4.70 4.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 68 K 8.17 4.36 0.00 1.86 1.80 0.00 1.87 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.26 0.00 0.00 0.00 0.00 1.48 1.61 7.81 69 N 8.67 3.90 0.00 2.99 1.97 0.00 0.00 6.95 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 A 8.94 3.99 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 Y 8.67 4.41 0.00 2.94 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 I 7.75 3.93 1.76 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.65 0.86 0.00 0.00 73 G 7.80 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 Q 8.58 4.40 0.00 1.98 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.00 6.72 0.00 0.00 0.00 0.00 0.00 2.32 2.40 0.00 75 I 7.55 4.45 1.73 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.39 0.83 0.00 0.00 76 N 8.54 4.83 0.00 2.65 2.71 0.00 0.00 6.82 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 M 8.42 4.72 0.00 2.05 1.99 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.45 0.00 78 T 8.07 4.64 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 79 T 8.39 4.38 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 80 A 8.35 4.80 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 S 8.28 4.17 0.00 3.92 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.